NAV

4,5-Dehydro-L-Iduronic Acid

Identification

Generic Name
4,5-Dehydro-L-Iduronic Acid
DrugBank Accession Number
DB03569
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.1235
Monoisotopic: 192.02700261
Chemical Formula
C6H8O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChondroitinase-ACNot AvailablePedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BPCLKHIDDIVGBM-QEMYTOFESA-N
InChI
InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1
IUPAC Name
(2R,3R,4R)-2,3,4,5-tetrahydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES
[H][C@@]1(O)OC(C(O)=O)=C(O)[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
54688710
PubChem Substance
46505817
ChemSpider
16743987
ZINC
ZINC000100618372

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility145.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-2.5Chemaxon
logS-0.12ALOGPS
pKa (Strongest Acidic)2.74Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area127.45 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity38.04 m3·mol-1Chemaxon
Polarizability15.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5288
Blood Brain Barrier+0.5262
Caco-2 permeable-0.642
P-glycoprotein substrateNon-substrate0.6102
P-glycoprotein inhibitor INon-inhibitor0.9235
P-glycoprotein inhibitor IINon-inhibitor0.9902
Renal organic cation transporterNon-inhibitor0.9333
CYP450 2C9 substrateNon-substrate0.847
CYP450 2D6 substrateNon-substrate0.904
CYP450 3A4 substrateNon-substrate0.7081
CYP450 1A2 substrateNon-inhibitor0.9408
CYP450 2C9 inhibitorNon-inhibitor0.9526
CYP450 2D6 inhibitorNon-inhibitor0.9666
CYP450 2C19 inhibitorNon-inhibitor0.9421
CYP450 3A4 inhibitorNon-inhibitor0.8533
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8984
Ames testNon AMES toxic0.9062
CarcinogenicityNon-carcinogens0.9421
BiodegradationReady biodegradable0.7625
Rat acute toxicity1.8269 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9689
hERG inhibition (predictor II)Non-inhibitor0.9711
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gir-4900000000-a7bd8876066c2380dbf2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0900000000-812c70fca21b4127219c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a1226672e71dec204155
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vi-3900000000-dc46dc70f21baf67e3ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pi1-7900000000-b4b66add4d509b6a34db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-9000000000-ccb8227104380f8c443d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-d15258fc4e28cc61bd5e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.6196
predicted
DeepCCS 1.0 (2019)
[M+H]+135.9767
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.42981
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chondroitinase-AC
Kind
Protein
Organism
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
cslA
Uniprot ID
Q59288
Uniprot Name
Chondroitinase-AC
Molecular Weight
79693.285 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52